2-chloro-N-[4-(1-cyclopentyl-5-methyl-4-nitropyrazol-3-yl)oxybutan-2-yl]-5-methylpyrimidin-4-amine

C18H25ClN6O3 — CID 137418277

IUPAC2-chloro-N-[4-(1-cyclopentyl-5-methyl-4-nitropyrazol-3-yl)oxybutan-2-yl]-5-methylpyrimidin-4-amine
SMILESCc1cnc(Cl)nc1NC(C)CCOc1nn(C2CCCC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H25ClN6O3/c1-11-10-20-18(19)22-16(11)21-12(2)8-9-28-17-15(25(26)27)13(3)24(23-17)14-6-4-5-7-14/h10,12,14H,4-9H2,1-3H3,(H,20,21,22)
InChIKeyOXETUMNPJAZSSD-UHFFFAOYSA-N
MW408.89 g/mol
LogP4.24
Rot. Bonds8

About 2-chloro-N-[4-(1-cyclopentyl-5-methyl-4-nitropyrazol-3-yl)oxybutan-2-yl]-5-methylpyrimidin-4-amine

2-chloro-N-[4-(1-cyclopentyl-5-methyl-4-nitropyrazol-3-yl)oxybutan-2-yl]-5-methylpyrimidin-4-amine (PubChem CID 137418277) has the molecular formula C18H25ClN6O3 and a molecular weight of 408.89 g/mol. Its IUPAC name is 2-chloro-N-[4-(1-cyclopentyl-5-methyl-4-nitropyrazol-3-yl)oxybutan-2-yl]-5-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[4-(1-cyclopentyl-5-methyl-4-nitropyrazol-3-yl)oxybutan-2-yl]-5-methylpyrimidin-4-amine
PubChem CID137418277
Molecular FormulaC18H25ClN6O3
Molecular Weight408.89 g/mol
Exact Mass408.17
IUPAC Name2-chloro-N-[4-(1-cyclopentyl-5-methyl-4-nitropyrazol-3-yl)oxybutan-2-yl]-5-methylpyrimidin-4-amine
SMILESCc1cnc(Cl)nc1NC(C)CCOc1nn(C2CCCC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H25ClN6O3/c1-11-10-20-18(19)22-16(11)21-12(2)8-9-28-17-15(25(26)27)13(3)24(23-17)14-6-4-5-7-14/h10,12,14H,4-9H2,1-3H3,(H,20,21,22)
InChIKeyOXETUMNPJAZSSD-UHFFFAOYSA-N
XLogP4.24
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-N-[4-(1-cyclopentyl-5-methyl-4-nitropyrazol-3-yl)oxybutan-2-yl]-5-methylpyrimidin-4-amine with MolForge

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Related Compounds

14-Chloro-4-methyl-5-(oxan-4-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
CID 137418282
(11R)-14-chloro-4,11-dimethyl-5-(oxan-4-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
CID 137418445
(R)-1,3,11-trimethyl-8-(trifluoromethyl)-1,4,10,11,12,13-hexahydro-5,9-(azeno)pyrazolo[3,4-b][1]oxa[4,6,10]triazacyclotridecine
CID 170394631
4-[3-[(3R)-3-[(2,5-dichloropyrimidin-4-yl)amino]butoxy]-5-methyl-4-nitropyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylic acid
CID 137407939
4-[3-[3-[(2,5-Dichloropyrimidin-4-yl)amino]butoxy]-5-methyl-4-nitropyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylic acid
CID 137407940
4-[3-[3-[(2,5-Dichloropyrimidin-4-yl)amino]butoxy]-5-methyl-4-nitropyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid
CID 137407986
4-[3-[3-[(2,5-Dichloropyrimidin-4-yl)amino]propoxy]-5-methyl-4-nitropyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid
CID 137408201
2,5-dichloro-N-[1-fluoro-4-[5-methyl-4-nitro-1-(oxan-4-yl)pyrazol-3-yl]oxybutan-2-yl]pyrimidin-4-amine
CID 137408359
2,5-dichloro-N-[3-[1-(3-fluorooxan-4-yl)-5-methyl-4-nitropyrazol-3-yl]oxy-2-methoxypropyl]pyrimidin-4-amine
CID 137408441
14-Chloro-11-(fluoromethyl)-4-methyl-5-(oxan-4-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
CID 137418250
14-Chloro-10-fluoro-4,11-dimethyl-5-(oxan-4-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
CID 137418251
14-Chloro-5-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
CID 137418259

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(1-cyclopentyl-5-methyl-4-nitropyrazol-3-yl)oxybutan-2-yl]-5-methylpyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[4-(1-cyclopentyl-5-methyl-4-nitropyrazol-3-yl)oxybutan-2-yl]-5-methylpyrimidin-4-amine (CID 137418277) is 2-chloro-N-[4-(1-cyclopentyl-5-methyl-4-nitropyrazol-3-yl)oxybutan-2-yl]-5-methylpyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[4-(1-cyclopentyl-5-methyl-4-nitropyrazol-3-yl)oxybutan-2-yl]-5-methylpyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[4-(1-cyclopentyl-5-methyl-4-nitropyrazol-3-yl)oxybutan-2-yl]-5-methylpyrimidin-4-amine is Cc1cnc(Cl)nc1NC(C)CCOc1nn(C2CCCC2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-[4-(1-cyclopentyl-5-methyl-4-nitropyrazol-3-yl)oxybutan-2-yl]-5-methylpyrimidin-4-amine?
The InChIKey is OXETUMNPJAZSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN6O3/c1-11-10-20-18(19)22-16(11)21-12(2)8-9-28-17-15(25(26)27)13(3)24(23-17)14-6-4-5-7-14/h10,12,14H,4-9H2,1-3H3,(H,20,21,22).
What are the key properties of 2-chloro-N-[4-(1-cyclopentyl-5-methyl-4-nitropyrazol-3-yl)oxybutan-2-yl]-5-methylpyrimidin-4-amine?
2-chloro-N-[4-(1-cyclopentyl-5-methyl-4-nitropyrazol-3-yl)oxybutan-2-yl]-5-methylpyrimidin-4-amine has a molecular weight of 408.89 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(1-cyclopentyl-5-methyl-4-nitropyrazol-3-yl)oxybutan-2-yl]-5-methylpyrimidin-4-amine is sourced from PubChem (CID 137418277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).